2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid

C16H15F3N2O2 — CID 117048319

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid
SMILESCC(Cc1cccnc1)(C(=O)O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H15F3N2O2/c1-15(14(22)23,8-10-3-2-6-21-9-10)12-5-4-11(7-13(12)20)16(17,18)19/h2-7,9H,8,20H2,1H3,(H,22,23)
InChIKeyGMQQERBKOHUMJT-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.27
Rot. Bonds4

About 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid

2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid (PubChem CID 117048319) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid
PubChem CID117048319
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid
SMILESCC(Cc1cccnc1)(C(=O)O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H15F3N2O2/c1-15(14(22)23,8-10-3-2-6-21-9-10)12-5-4-11(7-13(12)20)16(17,18)19/h2-7,9H,8,20H2,1H3,(H,22,23)
InChIKeyGMQQERBKOHUMJT-UHFFFAOYSA-N
XLogP3.27
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048325
2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048305
2-methyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-ylpropanoic acid
CID 117048330
2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048315
2-(4-cyclopropylphenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048309
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride
CID 117047857
2-methyl-2,3-dipyridin-3-ylpropanamide
CID 126521442
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-3-ylethanone
CID 102752411
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
CID 117049245
2-(2-amino-5-fluorophenyl)-2-methyl-3-pyridin-4-ylpropanoic acid
CID 117048965
2-[2-amino-4-(trifluoromethyl)phenyl]-2-hydroxy-3,3-dimethyl-1-phenylbutan-1-one
CID 67705898

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid (CID 117048319) is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid is CC(Cc1cccnc1)(C(=O)O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is GMQQERBKOHUMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-15(14(22)23,8-10-3-2-6-21-9-10)12-5-4-11(7-13(12)20)16(17,18)19/h2-7,9H,8,20H2,1H3,(H,22,23).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid?
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 324.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 117048319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).